(2-acetyloxy-5-oxo-2H-furan-4-yl)methyl dodecanoate

C19H30O6 — CID 19885997

IUPAC(2-acetyloxy-5-oxo-2H-furan-4-yl)methyl dodecanoate
SMILESCCCCCCCCCCCC(=O)OCC1=CC(OC(C)=O)OC1=O
InChIInChI=1S/C19H30O6/c1-3-4-5-6-7-8-9-10-11-12-17(21)23-14-16-13-18(24-15(2)20)25-19(16)22/h13,18H,3-12,14H2,1-2H3
InChIKeyODCFRQGUGXVSRL-UHFFFAOYSA-N
MW354.44 g/mol
LogP3.82
Rot. Bonds13

About (2-acetyloxy-5-oxo-2H-furan-4-yl)methyl dodecanoate

(2-acetyloxy-5-oxo-2H-furan-4-yl)methyl dodecanoate (PubChem CID 19885997) has the molecular formula C19H30O6 and a molecular weight of 354.44 g/mol. Its IUPAC name is (2-acetyloxy-5-oxo-2H-furan-4-yl)methyl dodecanoate.

Molecular Properties

Compound Name(2-acetyloxy-5-oxo-2H-furan-4-yl)methyl dodecanoate
PubChem CID19885997
Molecular FormulaC19H30O6
Molecular Weight354.44 g/mol
Exact Mass354.20
IUPAC Name(2-acetyloxy-5-oxo-2H-furan-4-yl)methyl dodecanoate
SMILESCCCCCCCCCCCC(=O)OCC1=CC(OC(C)=O)OC1=O
InChIInChI=1S/C19H30O6/c1-3-4-5-6-7-8-9-10-11-12-17(21)23-14-16-13-18(24-15(2)20)25-19(16)22/h13,18H,3-12,14H2,1-2H3
InChIKeyODCFRQGUGXVSRL-UHFFFAOYSA-N
XLogP3.82
TPSA78.90 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds13
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500354.44
LogP ≤ 53.82
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (2-acetyloxy-5-oxo-2H-furan-4-yl)methyl dodecanoate?
The IUPAC name of (2-acetyloxy-5-oxo-2H-furan-4-yl)methyl dodecanoate (CID 19885997) is (2-acetyloxy-5-oxo-2H-furan-4-yl)methyl dodecanoate.
What is the SMILES notation for (2-acetyloxy-5-oxo-2H-furan-4-yl)methyl dodecanoate?
The canonical SMILES for (2-acetyloxy-5-oxo-2H-furan-4-yl)methyl dodecanoate is CCCCCCCCCCCC(=O)OCC1=CC(OC(C)=O)OC1=O.
What is the InChIKey of (2-acetyloxy-5-oxo-2H-furan-4-yl)methyl dodecanoate?
The InChIKey is ODCFRQGUGXVSRL-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H30O6/c1-3-4-5-6-7-8-9-10-11-12-17(21)23-14-16-13-18(24-15(2)20)25-19(16)22/h13,18H,3-12,14H2,1-2H3.
What are the key properties of (2-acetyloxy-5-oxo-2H-furan-4-yl)methyl dodecanoate?
(2-acetyloxy-5-oxo-2H-furan-4-yl)methyl dodecanoate has a molecular weight of 354.44 g/mol, XLogP of 3.82, 13 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2-acetyloxy-5-oxo-2H-furan-4-yl)methyl dodecanoate is sourced from PubChem (CID 19885997), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).